3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole

C9H12BrNO3 — CID 40776229

IUPAC3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole
SMILESBrc1cc(CO[C@@H]2CCCCO2)on1
InChIInChI=1S/C9H12BrNO3/c10-8-5-7(14-11-8)6-13-9-3-1-2-4-12-9/h5,9H,1-4,6H2/t9-/m1/s1
InChIKeyXVXHBXKYUNHJID-SECBINFHSA-N
MW262.10 g/mol
LogP2.48
Rot. Bonds3

About 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole

3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole (PubChem CID 40776229) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole
PubChem CID40776229
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole
SMILESBrc1cc(CO[C@@H]2CCCCO2)on1
InChIInChI=1S/C9H12BrNO3/c10-8-5-7(14-11-8)6-13-9-3-1-2-4-12-9/h5,9H,1-4,6H2/t9-/m1/s1
InChIKeyXVXHBXKYUNHJID-SECBINFHSA-N
XLogP2.48
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole (CID 40776229) is 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole is Brc1cc(CO[C@@H]2CCCCO2)on1.
What is the InChIKey of 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole?
The InChIKey is XVXHBXKYUNHJID-SECBINFHSA-N. The full InChI is InChI=1S/C9H12BrNO3/c10-8-5-7(14-11-8)6-13-9-3-1-2-4-12-9/h5,9H,1-4,6H2/t9-/m1/s1.
What are the key properties of 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole?
3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole has a molecular weight of 262.10 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 40776229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).